CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03717 (4004)

Formula C₁₀H₁₇NO₇

MW 263.25

InChIKey BHZMHPRIYUPDCT-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3.12

logP -2.9798

PSA 128.48

MR 59.6899

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -289.29413

PM7_Total_Energy_ev -3711.05439

PM7_Electronic_Energy_ev -23863.77489

PM7_Dipole_Debye 5.1207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.018

PM7_LUMO_Energy_ev 0.898

PM7_COSMO_Area_square_ang 264.88

PM7_COSMO_Volue_cubic_ang 291.89

PM7_Electron_Affinity_ev -0.898

PM7_Ionization_Energy_ev 10.018

PM7_Energy_Gap_ev 10.916

PM7_Global_Hardness_ev 5.458

PM7_Global_Softness_ev 0.18321729571271528

PM7_Chemical_Potential_ev -4.56

PM7_Electronigativity_ev 4.56

PM7_Back_Donation_Energy_ev -1.3645

PM7_Electrophilicity_ev 1.9048735800659582

OPENEYE_Name (3~{S},4~{R})-3-hydroxy-4-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-piperidin-2-one

SMILES C1(=O)C(C(CCN1)OC2C(C(C(CO2)O)O)O)O

Canonical_SMILES O[C@@H]1C(=O)NCC[C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C10H17NO7/c12-4-3-17-10(8(15)6(4)13)18-5-1-2-11-9(16)7(5)14/h4-8,10,12-15H,1-3H2,(H,11,16)/f/h11H

InChI_3D 1S/C10H17NO7/c12-4-3-17-10(8(15)6(4)13)18-5-1-2-11-9(16)7(5)14/h4-8,10,12-15H,1-3H2,(H,11,16)/t4-,5-,6+,7+,8-,10+/m1/s1

AuxInfo 1/1/N:2,3,4,7,6,8,5,9,1,10,11,15,16,14,17,12,13,18/F:m/rA:35cCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s2s5;s4;s7;s8;s9;s1s3;d1;s4s10;s5;s7;s8;s9;s6s10;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s11;s14;s15;s16;s17;/rC:-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;.9026,-3.6135,0;-.8675,.4975,0;;1.7746,-4.1135,0;2.6377,-3.6084,0;2.6376,-2.6083,0;1.7656,-2.1083,0;0,2.0104,0;-1.735,2.0001,0;.8937,-2.6083,0;-1.4629,-1.1481,0;2.906,-5.4485,0;4.3605,-3.301,0;3.2329,-.9627,0;1.1236,-1.3417,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.7339,-4.0841,0;.4096,-3.53,0;-1.36,.5838,0;-.321,-.3833,0;1.4547,-4.4978,0;2.8106,-4.0775,0;3.1301,-2.6947,0;2.0866,-1.725,0;0,2.5104,0;-1.9551,-1.2359,0;2.7373,-5.9192,0;4.6827,-3.6834,0;3.7251,-.8749,0;

Duplicates DB03717

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03717.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03717.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03717.sdf

Formula	C₁₀H₁₇NO₇
MW	263.25
InChIKey	BHZMHPRIYUPDCT-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3.12
logP	-2.9798
PSA	128.48
MR	59.6899
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-289.29413
PM7_Total_Energy_ev	-3711.05439
PM7_Electronic_Energy_ev	-23863.77489
PM7_Dipole_Debye	5.1207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.018
PM7_LUMO_Energy_ev	0.898
PM7_COSMO_Area_square_ang	264.88
PM7_COSMO_Volue_cubic_ang	291.89
PM7_Electron_Affinity_ev	-0.898
PM7_Ionization_Energy_ev	10.018
PM7_Energy_Gap_ev	10.916
PM7_Global_Hardness_ev	5.458
PM7_Global_Softness_ev	0.18321729571271528
PM7_Chemical_Potential_ev	-4.56
PM7_Electronigativity_ev	4.56
PM7_Back_Donation_Energy_ev	-1.3645
PM7_Electrophilicity_ev	1.9048735800659582
OPENEYE_Name	(3~{S},4~{R})-3-hydroxy-4-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-piperidin-2-one
SMILES	C1(=O)C(C(CCN1)OC2C(C(C(CO2)O)O)O)O
Canonical_SMILES	O[C@@H]1C(=O)NCC[C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C10H17NO7/c12-4-3-17-10(8(15)6(4)13)18-5-1-2-11-9(16)7(5)14/h4-8,10,12-15H,1-3H2,(H,11,16)/f/h11H
InChI_3D	1S/C10H17NO7/c12-4-3-17-10(8(15)6(4)13)18-5-1-2-11-9(16)7(5)14/h4-8,10,12-15H,1-3H2,(H,11,16)/t4-,5-,6+,7+,8-,10+/m1/s1
AuxInfo	1/1/N:2,3,4,7,6,8,5,9,1,10,11,15,16,14,17,12,13,18/F:m/rA:35cCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s2s5;s4;s7;s8;s9;s1s3;d1;s4s10;s5;s7;s8;s9;s6s10;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s11;s14;s15;s16;s17;/rC:-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;.9026,-3.6135,0;-.8675,.4975,0;;1.7746,-4.1135,0;2.6377,-3.6084,0;2.6376,-2.6083,0;1.7656,-2.1083,0;0,2.0104,0;-1.735,2.0001,0;.8937,-2.6083,0;-1.4629,-1.1481,0;2.906,-5.4485,0;4.3605,-3.301,0;3.2329,-.9627,0;1.1236,-1.3417,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.7339,-4.0841,0;.4096,-3.53,0;-1.36,.5838,0;-.321,-.3833,0;1.4547,-4.4978,0;2.8106,-4.0775,0;3.1301,-2.6947,0;2.0866,-1.725,0;0,2.5104,0;-1.9551,-1.2359,0;2.7373,-5.9192,0;4.6827,-3.6834,0;3.7251,-.8749,0;
Duplicates	DB03717
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03717.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03717.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03717.sdf